N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 668662
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O4/c1-10-18-8-14(17(22)20-10)16(21)19-7-11-5-12-3-4-13(23-2)6-15(12)24-9-11/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,19,21)(H,18,20,22)
• InChIKey: RZENMEUWTHDEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 87.0781 cm^3
• 极化性: 33.426292 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.011818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12556133
• LogD (pH = 7.4): 0.11640154
• Log P: 0.12568104